2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-ol dihydrochloride

• ChemBase编号: 797685
• 分子式: C19H25Cl3N2O
• 平均质量: 403.7736
• 单一同位素质量: 402.10324647
• SMILES: Cl.Cl.C(CN1CCN(CC1)C(c1ccccc1)c1ccc(cc1)Cl)O
• Canonical SMILES: OCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C19H23ClN2O.2ClH/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23;;/h1-9,19,23H,10-15H2;2*1H
• InChIKey: GBVPOZKTNXLKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-ol dihydrochloride
• IUPAC传统名: 2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethanol dihydrochloride
• 别名: 2-(4-((4-Chlorophenyl)(phenyl)Methyl)piperazin-1-yl)ethanol dihydrochloride

登记号

• CAS号: 164726-80-1

理论计算性质

• Acid pKa: 15.593098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1345549
• LogD (pH = 7.4): 2.8761787
• Log P: 3.459945
• 摩尔折射率: 96.0307 cm^3
• 极化性: 37.619503 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%